Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 7th, 2004 |
9 |
No
|
Other Names:
(2-Ethoxy-ethyl)-trimethyl-ammonium
(2-Ethoxyethyl)trimethylammonium chloride; Ammonium, (2-ethoxyethyl)trimethyl-, chloride; Choline, ethyl ether, hydrochloride; LS-17930; NSC 49774
(2-Ethoxyethyl)trimethylammonium iodide; Ammonium, 2-ethoxyethyltrimethyl-, iodide; Choline ethyl ether; Ethanaminium, 2-ethoxy-N,N,N-trimethyl-, iodide; Ethoxyethyltrimethylammonium iodide; LS-17931; O-Ethylcholine iodide
DNC012197
LS-17929
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MOL2
SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
-3.27 |
3.47 |
-27.85 |
0 |
2 |
1 |
9 |
132.227 |
4 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ACES-9-E |
Acetylcholinesterase (cluster #9 Of 12), Eukaryotic |
Eukaryotes |
1 |
1.40 |
Binding ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
